methyl[1-(pyrimidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 822693
• 分子式: C15H16F3N3
• 平均质量: 295.3028496
• 单一同位素质量: 295.12963219
• SMILES: C(c1c(CN(C(c2ncncc2)C)C)cccc1)(F)(F)F
• Canonical SMILES: CC(N(Cc1ccccc1C(F)(F)F)C)c1ccncn1
• InChI: InChI=1S/C15H16F3N3/c1-11(14-7-8-19-10-20-14)21(2)9-12-5-3-4-6-13(12)15(16,17)18/h3-8,10-11H,9H2,1-2H3
• InChIKey: OOZYBCIVFCJCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrimidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(pyrimidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-pyrimidin-4-yl-N-[2-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8625675
• LogD (pH = 7.4): 3.1323318
• Log P: 3.24369
• 摩尔折射率: 75.823 cm^3
• 极化性: 28.020624 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.23
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5